Back to Search
2-Amino-6-Chloro-4-Nitrophenol
CAS: 6358-09-4 | C6H5ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6358-09-4
Molecular Formula:
C6H5ClN2O3
Molecular Mass:
188.57 g/mol
Names and Synonyms:
2-Amino-6-Chloro-4-Nitrophenol
Phenol, 2-amino-6-chloro-4-nitro-
2-Amino-6-chloro-4-nitrophenol
4-Nitro-6-chloro-2-aminophenol
2-Amino-4-nitro-6-chlorophenol
3-Chloro-2-hydroxy-5-nitroaniline
6-Chloro-4-nitro-2-aminophenol
Rodol 9R Base
Identifiers:
SMILES:
Nc1cc([N+](=O)[O-])cc(Cl)c1O
InChI:
InChI=1S/C6H5ClN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H,8H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.57 g/mol | CAS Common Chemistry |
| 187.9988697 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TWLMSPNQBKSXOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-6-chloro-4-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.39 Ų | RDKit |
| LogP | 1.536 | RDKit |
| Molar Refractivity | 44.183600000000006 | RDKit |
